Review for NeurIPS paper: TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search

Weaknesses: Because the idea is new and very interesting, a number of topics can up that could/should be addressed. Is there a way to be certain that the gradient descent using MMFF has the molecule stay on the same basin of the PES that the rigid rotor sampled? It is likely, particularly in crowded conformations that the structure and energy that MMFF reports are not for the same internal angles as the initial torsion angles would suggest. The Gibbs Score is introduced as some completely new idea, but it's essentially related to a (relative) population according to Maxwell Boltzmann statistics. Furthermore, the log of Gibbs score is then a relative free energy, a very intuitive connection with the underlying physics.